REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vh2_1_A DATA FIRST_RESID 7 DATA SEQUENCE VESFDLDHTK VKAPYVRLAG VKTTPKGDQI SKYDLRFLQP NQGAIDPAAI DATA SEQUENCE HTLEHLLAGY MRDHLEGVVD VSPMGCRTGM YMAVIGEPDE QGVMKAFEAA DATA SEQUENCE LKDTAGHDQP IPGVSELECG NYRDHDLAAA RQHARDVLDQ GLKVQETILL DATA SEQUENCE ER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.051 176.094 -0.072 0.000 1.182 7 V CA 0.000 62.393 62.300 0.155 0.000 1.235 7 V CB 0.000 31.902 31.823 0.132 0.000 1.184 8 E N 2.692 122.834 120.200 -0.095 0.000 2.435 8 E HA 0.227 4.576 4.350 -0.002 0.000 0.195 8 E C 0.505 176.953 176.600 -0.252 0.000 1.029 8 E CA 1.083 57.385 56.400 -0.164 0.000 0.865 8 E CB 0.314 29.964 29.700 -0.083 0.000 0.833 8 E HN 0.926 nan 8.360 nan 0.000 0.510 9 S N 0.202 115.750 115.700 -0.252 0.000 2.357 9 S HA 0.238 4.707 4.470 -0.002 0.000 0.209 9 S C -0.387 174.164 174.600 -0.081 0.000 0.981 9 S CA -0.825 57.237 58.200 -0.230 0.000 1.106 9 S CB -1.007 62.136 63.200 -0.095 0.000 1.266 9 S HN 0.084 nan 8.310 nan 0.000 0.410 10 F N 1.886 121.838 119.950 0.004 0.000 2.629 10 F HA 0.073 4.598 4.527 -0.002 0.000 0.377 10 F C 1.326 177.133 175.800 0.012 0.000 1.101 10 F CA -0.331 57.668 58.000 -0.001 0.000 1.301 10 F CB 0.361 39.351 39.000 -0.016 0.000 1.062 10 F HN 0.536 nan 8.300 nan 0.000 0.583 11 D N 4.526 125.054 120.400 0.214 0.000 2.600 11 D HA 0.092 4.731 4.640 -0.002 0.000 0.226 11 D C -0.486 175.884 176.300 0.116 0.000 1.119 11 D CA -0.333 53.748 54.000 0.135 0.000 1.051 11 D CB -0.246 40.611 40.800 0.096 0.000 1.106 11 D HN 0.277 nan 8.370 nan 0.000 0.491 12 L N 2.183 123.477 121.223 0.119 0.000 2.453 12 L HA 0.182 4.521 4.340 -0.002 0.000 0.272 12 L C 0.043 176.957 176.870 0.074 0.000 1.182 12 L CA 0.167 55.028 54.840 0.034 0.000 0.858 12 L CB 0.888 42.884 42.059 -0.105 0.000 1.120 12 L HN 0.098 nan 8.230 nan 0.000 0.474 13 D N 2.746 123.167 120.400 0.035 0.000 2.411 13 D HA 0.089 4.728 4.640 -0.002 0.000 0.225 13 D C 0.730 177.075 176.300 0.075 0.000 1.156 13 D CA -0.036 54.018 54.000 0.090 0.000 0.874 13 D CB 0.522 41.349 40.800 0.046 0.000 1.034 13 D HN 0.628 nan 8.370 nan 0.000 0.502 14 H N 0.998 120.101 119.070 0.057 0.000 2.518 14 H HA -0.070 4.484 4.556 -0.002 0.000 0.289 14 H C 1.967 177.338 175.328 0.071 0.000 1.051 14 H CA 1.722 57.817 56.048 0.078 0.000 1.280 14 H CB 0.182 29.991 29.762 0.078 0.000 1.380 14 H HN 0.433 nan 8.280 nan 0.000 0.566 15 T N -2.210 112.437 114.554 0.155 0.000 3.088 15 T HA 0.018 4.367 4.350 -0.002 0.000 0.259 15 T C 1.409 176.151 174.700 0.070 0.000 1.122 15 T CA 0.354 62.516 62.100 0.103 0.000 1.095 15 T CB 0.171 69.084 68.868 0.075 0.000 0.930 15 T HN 0.264 nan 8.240 nan 0.000 0.508 16 K N 1.416 121.846 120.400 0.049 0.000 2.358 16 K HA 0.284 4.603 4.320 -0.002 0.000 0.197 16 K C 0.839 177.438 176.600 -0.002 0.000 1.025 16 K CA -0.004 56.294 56.287 0.018 0.000 1.104 16 K CB 0.792 33.291 32.500 -0.001 0.000 0.855 16 K HN 0.484 nan 8.250 nan 0.000 0.531 17 V N -0.522 119.398 119.914 0.010 0.000 3.170 17 V HA 0.373 4.492 4.120 -0.002 0.000 0.309 17 V C -0.362 175.785 176.094 0.089 0.000 1.071 17 V CA -0.843 61.446 62.300 -0.018 0.000 1.063 17 V CB 1.149 32.949 31.823 -0.038 0.000 1.123 17 V HN -0.061 nan 8.190 nan 0.000 0.464 18 K N 2.233 122.705 120.400 0.119 0.000 2.579 18 K HA 0.664 4.983 4.320 -0.002 0.000 0.225 18 K C -0.187 176.611 176.600 0.330 0.000 0.992 18 K CA -0.058 56.334 56.287 0.175 0.000 1.018 18 K CB 1.245 33.803 32.500 0.096 0.000 1.249 18 K HN 1.076 nan 8.250 nan 0.000 0.489 19 A N 4.326 127.335 122.820 0.316 0.000 2.366 19 A HA 0.481 4.800 4.320 -0.002 0.000 0.249 19 A C -1.938 175.724 177.584 0.130 0.000 1.084 19 A CA -0.822 51.343 52.037 0.213 0.000 0.794 19 A CB -0.244 18.808 19.000 0.085 0.000 1.034 19 A HN 0.375 nan 8.150 nan 0.000 0.491 20 P HA 0.541 nan 4.420 nan 0.000 0.279 20 P C -1.430 175.927 177.300 0.094 0.000 1.252 20 P CA 0.199 63.297 63.100 -0.004 0.000 0.811 20 P CB 0.886 32.554 31.700 -0.052 0.000 1.035 21 Y N -1.728 118.636 120.300 0.108 0.000 2.750 21 Y HA 0.646 5.196 4.550 -0.000 0.000 0.335 21 Y C -1.943 174.029 175.900 0.120 0.000 1.252 21 Y CA -1.458 56.702 58.100 0.100 0.000 1.064 21 Y CB 0.181 38.683 38.460 0.071 0.000 1.321 21 Y HN 0.118 nan 8.280 nan 0.000 0.451 22 V N 2.387 122.571 119.914 0.450 0.000 2.604 22 V HA 0.745 4.864 4.120 -0.002 0.000 0.305 22 V C -0.712 175.612 176.094 0.384 0.000 1.043 22 V CA -0.778 61.701 62.300 0.299 0.000 0.888 22 V CB 1.742 33.651 31.823 0.144 0.000 0.995 22 V HN 0.835 nan 8.190 nan 0.000 0.429 23 R N 3.699 124.429 120.500 0.383 0.000 2.535 23 R HA 0.489 4.828 4.340 -0.002 0.000 0.274 23 R C -1.738 174.733 176.300 0.284 0.000 1.090 23 R CA -0.869 55.397 56.100 0.276 0.000 0.930 23 R CB 1.779 32.178 30.300 0.166 0.000 1.223 23 R HN 0.635 nan 8.270 nan 0.000 0.441 24 L N 4.314 125.680 121.223 0.237 0.000 2.477 24 L HA 0.271 4.610 4.340 -0.002 0.000 0.272 24 L C 0.512 177.462 176.870 0.133 0.000 1.157 24 L CA 0.875 55.755 54.840 0.066 0.000 0.889 24 L CB 1.261 43.398 42.059 0.130 0.000 1.158 24 L HN 0.880 nan 8.230 nan 0.000 0.473 25 A N 3.721 126.476 122.820 -0.108 0.000 2.220 25 A HA 0.670 4.989 4.320 -0.002 0.000 0.211 25 A C 0.840 177.973 177.584 -0.753 0.000 1.176 25 A CA 0.642 52.589 52.037 -0.149 0.000 0.834 25 A CB -0.318 18.664 19.000 -0.031 0.000 0.868 25 A HN 1.016 nan 8.150 nan 0.000 0.488 26 G N -2.244 106.024 108.800 -0.886 0.000 2.325 26 G HA2 0.454 4.413 3.960 -0.002 0.000 0.297 26 G HA3 0.454 4.413 3.960 -0.002 0.000 0.297 26 G C -1.855 172.738 174.900 -0.511 0.000 1.448 26 G CA -0.060 44.382 45.100 -1.097 0.000 0.838 26 G HN 0.593 nan 8.290 nan 0.000 0.579 27 V N 0.389 120.103 119.914 -0.333 0.000 2.733 27 V HA 0.678 4.797 4.120 -0.002 0.000 0.306 27 V C -0.259 175.774 176.094 -0.103 0.000 1.084 27 V CA -0.875 61.327 62.300 -0.162 0.000 0.905 27 V CB 1.963 33.747 31.823 -0.065 0.000 1.010 27 V HN 0.909 nan 8.190 nan 0.000 0.424 28 K N 2.205 122.560 120.400 -0.075 0.000 2.292 28 K HA 0.666 4.985 4.320 -0.002 0.000 0.257 28 K C -0.572 176.013 176.600 -0.025 0.000 0.940 28 K CA -0.340 55.920 56.287 -0.044 0.000 0.811 28 K CB 1.689 34.166 32.500 -0.037 0.000 1.120 28 K HN 0.752 nan 8.250 nan 0.000 0.428 29 T N 2.703 117.249 114.554 -0.014 0.000 2.806 29 T HA 0.164 4.513 4.350 -0.002 0.000 0.290 29 T C 0.056 174.754 174.700 -0.003 0.000 0.966 29 T CA -0.596 61.501 62.100 -0.005 0.000 1.060 29 T CB 1.153 70.021 68.868 0.001 0.000 0.927 29 T HN 0.739 nan 8.240 nan 0.000 0.485 30 T N 1.220 115.773 114.554 -0.001 0.000 2.849 30 T HA 0.297 4.646 4.350 -0.002 0.000 0.284 30 T C -1.668 173.033 174.700 0.002 0.000 1.004 30 T CA -1.826 60.275 62.100 0.000 0.000 1.021 30 T CB 0.592 69.462 68.868 0.002 0.000 1.013 30 T HN 0.140 nan 8.240 nan 0.000 0.527 31 P HA -0.083 nan 4.420 nan 0.000 0.216 31 P C 1.270 178.572 177.300 0.003 0.000 1.150 31 P CA 1.032 64.133 63.100 0.002 0.000 0.843 31 P CB 0.099 31.800 31.700 0.002 0.000 0.787 32 K N -2.195 118.207 120.400 0.004 0.000 2.426 32 K HA 0.212 4.531 4.320 -0.002 0.000 0.193 32 K C 1.382 177.985 176.600 0.005 0.000 1.028 32 K CA 0.927 57.216 56.287 0.004 0.000 1.047 32 K CB -0.442 32.061 32.500 0.005 0.000 0.821 32 K HN 0.249 nan 8.250 nan 0.000 0.513 33 G N 1.618 110.422 108.800 0.005 0.000 2.148 33 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.203 33 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.203 33 G C -0.314 174.591 174.900 0.008 0.000 0.993 33 G CA -0.253 44.851 45.100 0.006 0.000 0.661 33 G HN 0.224 nan 8.290 nan 0.000 0.518 34 D N 0.474 120.878 120.400 0.007 0.000 2.354 34 D HA 0.498 5.137 4.640 -0.002 0.000 0.247 34 D C 0.616 176.920 176.300 0.006 0.000 1.138 34 D CA 0.213 54.219 54.000 0.009 0.000 0.958 34 D CB 0.686 41.491 40.800 0.009 0.000 1.144 34 D HN 0.409 nan 8.370 nan 0.000 0.458 35 Q N 0.465 120.270 119.800 0.008 0.000 2.337 35 Q HA 0.543 4.882 4.340 -0.002 0.000 0.266 35 Q C -0.575 175.424 176.000 -0.003 0.000 1.023 35 Q CA -0.636 55.168 55.803 0.001 0.000 0.829 35 Q CB 2.438 31.179 28.738 0.005 0.000 1.306 35 Q HN 0.321 nan 8.270 nan 0.000 0.449 36 I N 1.756 122.315 120.570 -0.020 0.000 2.359 36 I HA 0.218 4.387 4.170 -0.002 0.000 0.284 36 I C -0.383 175.688 176.117 -0.077 0.000 1.018 36 I CA -0.327 60.957 61.300 -0.027 0.000 1.173 36 I CB 1.555 39.543 38.000 -0.019 0.000 1.326 36 I HN 0.432 nan 8.210 nan 0.000 0.462 37 S N 6.200 121.845 115.700 -0.093 0.000 2.475 37 S HA 0.362 4.830 4.470 -0.002 0.000 0.281 37 S C -0.161 174.182 174.600 -0.429 0.000 1.198 37 S CA -0.680 57.362 58.200 -0.263 0.000 1.063 37 S CB 0.771 63.839 63.200 -0.220 0.000 0.972 37 S HN 0.424 nan 8.310 nan 0.000 0.486 38 K N 2.486 122.574 120.400 -0.520 0.000 2.156 38 K HA 0.447 4.766 4.320 -0.002 0.000 0.271 38 K C -1.408 174.790 176.600 -0.672 0.000 0.995 38 K CA -0.382 55.625 56.287 -0.466 0.000 0.890 38 K CB 0.974 33.361 32.500 -0.189 0.000 1.073 38 K HN 0.503 nan 8.250 nan 0.000 0.454 39 Y N 0.492 120.642 120.300 -0.250 0.000 2.409 39 Y HA 0.143 4.693 4.550 -0.001 0.000 0.343 39 Y C -0.302 175.524 175.900 -0.124 0.000 0.973 39 Y CA -1.199 56.811 58.100 -0.150 0.000 1.064 39 Y CB 1.642 40.003 38.460 -0.165 0.000 1.207 39 Y HN 0.531 nan 8.280 nan 0.000 0.452 40 D N 3.765 124.265 120.400 0.166 0.000 2.396 40 D HA 0.248 4.887 4.640 -0.002 0.000 0.225 40 D C -1.105 175.244 176.300 0.082 0.000 1.121 40 D CA -0.146 53.956 54.000 0.169 0.000 0.853 40 D CB 0.460 41.426 40.800 0.276 0.000 1.043 40 D HN 0.538 nan 8.370 nan 0.000 0.500 41 L N 4.136 125.319 121.223 -0.067 0.000 2.353 41 L HA 0.362 4.701 4.340 -0.002 0.000 0.269 41 L C 0.482 177.319 176.870 -0.055 0.000 1.085 41 L CA -0.815 53.857 54.840 -0.280 0.000 0.938 41 L CB 0.313 41.994 42.059 -0.630 0.000 1.312 41 L HN 0.083 nan 8.230 nan 0.000 0.429 42 R N 1.343 121.692 120.500 -0.252 0.000 2.210 42 R HA 0.259 4.598 4.340 -0.002 0.000 0.338 42 R C 0.270 176.549 176.300 -0.035 0.000 1.062 42 R CA 0.188 56.115 56.100 -0.287 0.000 0.902 42 R CB 0.280 29.932 30.300 -1.079 0.000 1.050 42 R HN 0.338 nan 8.270 nan 0.000 0.461 43 F N 2.686 122.597 119.950 -0.066 0.000 2.147 43 F HA 0.127 4.651 4.527 -0.006 0.000 0.291 43 F C 0.583 176.381 175.800 -0.003 0.000 1.093 43 F CA 0.291 58.298 58.000 0.011 0.000 1.263 43 F CB 0.242 39.255 39.000 0.022 0.000 1.036 43 F HN 0.206 nan 8.300 nan 0.000 0.481 44 L N 0.166 121.512 121.223 0.205 0.000 2.334 44 L HA 0.383 4.722 4.340 -0.002 0.000 0.270 44 L C -0.365 176.565 176.870 0.100 0.000 1.018 44 L CA -1.272 53.649 54.840 0.135 0.000 0.811 44 L CB 0.979 43.107 42.059 0.115 0.000 1.271 44 L HN -0.088 nan 8.230 nan 0.000 0.443 45 Q N 2.392 122.255 119.800 0.106 0.000 2.289 45 Q HA 0.194 4.533 4.340 -0.002 0.000 0.273 45 Q C -2.382 173.688 176.000 0.118 0.000 1.029 45 Q CA -1.186 54.689 55.803 0.120 0.000 0.896 45 Q CB 0.850 29.652 28.738 0.108 0.000 1.182 45 Q HN 0.148 nan 8.270 nan 0.000 0.385 46 P HA -0.119 nan 4.420 nan 0.000 0.260 46 P C -0.784 176.578 177.300 0.103 0.000 1.172 46 P CA 0.674 63.864 63.100 0.151 0.000 0.760 46 P CB 0.336 32.180 31.700 0.240 0.000 0.773 47 N N 1.543 120.285 118.700 0.071 0.000 2.753 47 N HA -0.183 4.556 4.740 -0.002 0.000 0.251 47 N C 0.165 175.704 175.510 0.048 0.000 1.097 47 N CA 0.746 53.825 53.050 0.047 0.000 0.786 47 N CB -0.904 37.607 38.487 0.040 0.000 1.137 47 N HN 0.591 nan 8.380 nan 0.000 0.566 48 Q N -0.318 119.516 119.800 0.057 0.000 2.194 48 Q HA 0.418 4.757 4.340 -0.002 0.000 0.214 48 Q C 1.121 177.153 176.000 0.053 0.000 0.838 48 Q CA 0.732 56.567 55.803 0.054 0.000 0.972 48 Q CB 1.399 30.175 28.738 0.064 0.000 1.131 48 Q HN 0.541 nan 8.270 nan 0.000 0.498 49 G N -0.030 108.800 108.800 0.049 0.000 2.345 49 G HA2 0.433 4.392 3.960 -0.002 0.000 0.310 49 G HA3 0.433 4.392 3.960 -0.002 0.000 0.310 49 G C -1.851 173.075 174.900 0.043 0.000 1.476 49 G CA -0.320 44.809 45.100 0.049 0.000 0.978 49 G HN 0.202 nan 8.290 nan 0.000 0.656 50 A N -0.312 122.528 122.820 0.034 0.000 2.515 50 A HA 0.875 5.194 4.320 -0.002 0.000 0.296 50 A C -0.359 177.219 177.584 -0.010 0.000 1.094 50 A CA -0.752 51.286 52.037 0.002 0.000 0.718 50 A CB 1.192 20.186 19.000 -0.011 0.000 1.307 50 A HN 1.147 nan 8.150 nan 0.000 0.408 51 I N 1.339 121.849 120.570 -0.099 0.000 2.441 51 I HA 0.108 4.277 4.170 -0.002 0.000 0.287 51 I C 0.272 176.342 176.117 -0.079 0.000 1.049 51 I CA -0.106 61.086 61.300 -0.181 0.000 1.381 51 I CB 0.927 38.663 38.000 -0.440 0.000 1.409 51 I HN 0.788 nan 8.210 nan 0.000 0.523 52 D N 7.512 127.913 120.400 0.000 0.000 2.449 52 D HA 0.017 4.656 4.640 -0.002 0.000 0.236 52 D C -1.645 174.636 176.300 -0.031 0.000 1.149 52 D CA -0.859 53.143 54.000 0.004 0.000 0.878 52 D CB 1.062 41.887 40.800 0.042 0.000 1.198 52 D HN 0.229 nan 8.370 nan 0.000 0.446 53 P HA -0.172 nan 4.420 nan 0.000 0.216 53 P C 0.735 178.012 177.300 -0.039 0.000 1.153 53 P CA 1.846 64.914 63.100 -0.054 0.000 0.858 53 P CB 0.050 31.712 31.700 -0.063 0.000 0.789 54 A N -0.146 122.658 122.820 -0.027 0.000 1.902 54 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 54 A C 2.321 179.899 177.584 -0.009 0.000 1.181 54 A CA 2.118 54.139 52.037 -0.027 0.000 0.623 54 A CB -1.615 17.375 19.000 -0.016 0.000 0.818 54 A HN 0.192 nan 8.150 nan 0.000 0.443 55 A N -0.493 122.336 122.820 0.015 0.000 1.902 55 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 55 A C 2.164 179.744 177.584 -0.007 0.000 1.181 55 A CA 1.475 53.536 52.037 0.040 0.000 0.623 55 A CB -0.509 18.553 19.000 0.104 0.000 0.818 55 A HN 0.551 nan 8.150 nan 0.000 0.443 56 I N -1.542 118.993 120.570 -0.058 0.000 2.546 56 I HA -0.205 3.964 4.170 -0.002 0.000 0.255 56 I C 2.332 178.462 176.117 0.022 0.000 1.163 56 I CA 1.332 62.575 61.300 -0.094 0.000 1.457 56 I CB -0.232 37.681 38.000 -0.144 0.000 1.092 56 I HN 0.629 nan 8.210 nan 0.000 0.434 57 H N -0.253 118.756 119.070 -0.102 0.000 2.326 57 H HA -0.168 4.388 4.556 0.000 0.000 0.301 57 H C 2.035 177.359 175.328 -0.006 0.000 1.081 57 H CA 1.778 57.758 56.048 -0.113 0.000 1.334 57 H CB 0.254 29.817 29.762 -0.332 0.000 1.385 57 H HN 0.233 nan 8.280 nan 0.000 0.504 58 T N 1.305 115.874 114.554 0.025 0.000 2.746 58 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 58 T C 2.231 176.991 174.700 0.100 0.000 1.039 58 T CA 1.067 63.223 62.100 0.093 0.000 1.142 58 T CB -0.222 68.712 68.868 0.109 0.000 0.866 58 T HN 0.247 nan 8.240 nan 0.000 0.444 59 L N 0.798 122.072 121.223 0.085 0.000 2.079 59 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 59 L C 2.826 179.776 176.870 0.133 0.000 1.081 59 L CA 1.461 56.359 54.840 0.098 0.000 0.752 59 L CB -0.506 41.553 42.059 0.000 0.000 0.896 59 L HN 0.385 nan 8.230 nan 0.000 0.433 60 E N -0.363 119.927 120.200 0.150 0.000 2.058 60 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 60 E C 2.111 178.825 176.600 0.191 0.000 0.997 60 E CA 1.385 57.892 56.400 0.178 0.000 0.801 60 E CB -0.100 29.740 29.700 0.234 0.000 0.746 60 E HN 0.585 nan 8.360 nan 0.000 0.450 61 H N 0.173 119.280 119.070 0.062 0.000 2.319 61 H HA -0.120 4.435 4.556 -0.002 0.000 0.299 61 H C 2.447 177.718 175.328 -0.095 0.000 1.092 61 H CA 1.475 57.519 56.048 -0.008 0.000 1.302 61 H CB 0.072 29.809 29.762 -0.041 0.000 1.373 61 H HN 0.237 nan 8.280 nan 0.000 0.497 62 L N 0.408 121.646 121.223 0.024 0.000 2.056 62 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 62 L C 2.517 179.343 176.870 -0.072 0.000 1.078 62 L CA 0.717 55.478 54.840 -0.132 0.000 0.749 62 L CB -0.275 41.769 42.059 -0.026 0.000 0.901 62 L HN 0.221 nan 8.230 nan 0.000 0.433 63 L N -0.560 120.727 121.223 0.106 0.000 2.291 63 L HA -0.100 4.239 4.340 -0.002 0.000 0.214 63 L C 2.845 179.770 176.870 0.092 0.000 1.120 63 L CA 0.590 55.539 54.840 0.181 0.000 0.799 63 L CB -0.696 41.512 42.059 0.248 0.000 0.925 63 L HN 0.219 nan 8.230 nan 0.000 0.446 64 A N 0.696 123.528 122.820 0.020 0.000 1.892 64 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 64 A C 2.378 179.942 177.584 -0.034 0.000 1.188 64 A CA 2.109 54.139 52.037 -0.011 0.000 0.631 64 A CB -1.131 17.835 19.000 -0.057 0.000 0.822 64 A HN 0.430 nan 8.150 nan 0.000 0.447 65 G N -2.383 106.349 108.800 -0.113 0.000 2.408 65 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.213 65 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.213 65 G C 1.519 176.396 174.900 -0.039 0.000 1.177 65 G CA 0.786 45.805 45.100 -0.136 0.000 0.802 65 G HN 0.602 nan 8.290 nan 0.000 0.533 66 Y N 0.009 120.341 120.300 0.053 0.000 2.274 66 Y HA -0.106 4.442 4.550 -0.003 0.000 0.290 66 Y C 3.091 179.066 175.900 0.126 0.000 1.145 66 Y CA 0.445 58.597 58.100 0.086 0.000 1.203 66 Y CB -0.007 38.542 38.460 0.147 0.000 0.984 66 Y HN 0.069 nan 8.280 nan 0.000 0.533 67 M N -0.131 119.630 119.600 0.268 0.000 2.132 67 M HA -0.173 4.306 4.480 -0.002 0.000 0.263 67 M C 2.002 178.377 176.300 0.125 0.000 1.065 67 M CA 1.598 57.025 55.300 0.212 0.000 1.122 67 M CB -0.958 31.732 32.600 0.149 0.000 1.365 67 M HN 0.223 nan 8.290 nan 0.000 0.411 68 R N 0.126 120.667 120.500 0.069 0.000 2.152 68 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 68 R C 1.502 177.795 176.300 -0.012 0.000 1.117 68 R CA 1.005 57.119 56.100 0.024 0.000 0.981 68 R CB -0.265 30.038 30.300 0.004 0.000 0.870 68 R HN 0.382 nan 8.270 nan 0.000 0.451 69 D N -0.586 119.780 120.400 -0.057 0.000 2.264 69 D HA -0.102 4.536 4.640 -0.002 0.000 0.208 69 D C 1.192 177.278 176.300 -0.357 0.000 0.966 69 D CA 1.193 55.056 54.000 -0.229 0.000 0.864 69 D CB 0.084 40.675 40.800 -0.348 0.000 0.933 69 D HN 0.399 nan 8.370 nan 0.000 0.499 70 H N -1.271 117.840 119.070 0.068 0.000 2.893 70 H HA 0.312 4.866 4.556 -0.004 0.000 0.270 70 H C -0.092 175.252 175.328 0.026 0.000 1.095 70 H CA -0.223 55.851 56.048 0.043 0.000 1.186 70 H CB 1.463 31.252 29.762 0.044 0.000 1.562 70 H HN 0.023 nan 8.280 nan 0.000 0.536 71 L N 1.427 122.712 121.223 0.103 0.000 2.526 71 L HA 0.314 4.653 4.340 -0.002 0.000 0.263 71 L C -0.873 176.017 176.870 0.033 0.000 0.943 71 L CA -0.539 54.336 54.840 0.058 0.000 0.859 71 L CB 2.444 44.527 42.059 0.040 0.000 1.313 71 L HN -0.080 nan 8.230 nan 0.000 0.406 72 E N 2.823 123.039 120.200 0.026 0.000 2.318 72 E HA 0.625 4.974 4.350 -0.002 0.000 0.265 72 E C 0.649 177.262 176.600 0.022 0.000 1.069 72 E CA -0.003 56.409 56.400 0.020 0.000 0.893 72 E CB 0.955 30.666 29.700 0.019 0.000 1.076 72 E HN 0.972 nan 8.360 nan 0.000 0.414 73 G N 0.566 109.378 108.800 0.020 0.000 2.148 73 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 73 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 73 G C 0.240 175.154 174.900 0.024 0.000 0.981 73 G CA 0.067 45.181 45.100 0.023 0.000 0.670 73 G HN 0.355 nan 8.290 nan 0.000 0.528 74 V N 0.836 120.762 119.914 0.019 0.000 2.540 74 V HA 0.172 4.291 4.120 -0.002 0.000 0.297 74 V C 1.894 177.996 176.094 0.013 0.000 1.024 74 V CA 0.522 62.831 62.300 0.016 0.000 1.105 74 V CB 1.352 33.183 31.823 0.014 0.000 0.938 74 V HN 0.173 nan 8.190 nan 0.000 0.482 75 V N 3.229 123.150 119.914 0.012 0.000 2.300 75 V HA 0.117 4.236 4.120 -0.002 0.000 0.241 75 V C 0.504 176.610 176.094 0.020 0.000 1.034 75 V CA 1.379 63.689 62.300 0.017 0.000 1.021 75 V CB -0.168 31.669 31.823 0.023 0.000 0.662 75 V HN 1.001 nan 8.190 nan 0.000 0.458 76 D N -2.427 117.984 120.400 0.019 0.000 2.728 76 D HA 0.324 4.963 4.640 -0.002 0.000 0.249 76 D C -1.620 174.695 176.300 0.026 0.000 1.225 76 D CA -0.216 53.802 54.000 0.029 0.000 0.748 76 D CB 2.714 43.543 40.800 0.049 0.000 1.326 76 D HN -0.101 nan 8.370 nan 0.000 0.426 77 V N 1.344 121.282 119.914 0.040 0.000 2.409 77 V HA 0.614 4.733 4.120 -0.002 0.000 0.291 77 V C -0.112 176.036 176.094 0.090 0.000 1.020 77 V CA -0.310 62.020 62.300 0.049 0.000 0.848 77 V CB 1.538 33.395 31.823 0.057 0.000 0.990 77 V HN 0.465 nan 8.190 nan 0.000 0.430 78 S N 6.375 122.159 115.700 0.141 0.000 2.566 78 S HA 0.659 5.127 4.470 -0.002 0.000 0.298 78 S C -2.768 171.901 174.600 0.116 0.000 1.083 78 S CA -1.165 57.120 58.200 0.141 0.000 0.978 78 S CB 2.557 65.866 63.200 0.181 0.000 1.073 78 S HN 0.618 nan 8.310 nan 0.000 0.491 79 P HA 0.218 nan 4.420 nan 0.000 0.278 79 P C -0.938 176.371 177.300 0.015 0.000 1.238 79 P CA -0.300 62.807 63.100 0.012 0.000 0.794 79 P CB 0.452 32.141 31.700 -0.019 0.000 0.955 80 M N 1.508 121.113 119.600 0.008 0.000 2.255 80 M HA 0.216 4.695 4.480 -0.002 0.000 0.336 80 M C 1.960 178.243 176.300 -0.028 0.000 1.135 80 M CA -0.095 55.208 55.300 0.006 0.000 1.145 80 M CB 0.625 33.246 32.600 0.035 0.000 1.473 80 M HN 0.447 nan 8.290 nan 0.000 0.462 81 G N 0.618 109.395 108.800 -0.038 0.000 2.448 81 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.219 81 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.219 81 G C 1.320 176.197 174.900 -0.039 0.000 1.127 81 G CA 1.012 46.085 45.100 -0.046 0.000 0.766 81 G HN 0.941 nan 8.290 nan 0.000 0.552 82 C N -1.412 117.873 119.300 -0.025 0.000 2.522 82 C HA 0.440 4.898 4.460 -0.002 0.000 0.271 82 C C 1.674 176.649 174.990 -0.024 0.000 1.425 82 C CA -0.466 58.541 59.018 -0.019 0.000 1.751 82 C CB -0.863 26.877 27.740 0.001 0.000 1.775 82 C HN 0.522 nan 8.230 nan 0.000 0.557 83 R N 0.486 120.961 120.500 -0.041 0.000 3.758 83 R HA -0.177 4.162 4.340 -0.002 0.000 0.299 83 R C 0.865 177.111 176.300 -0.089 0.000 1.182 83 R CA 1.163 57.217 56.100 -0.077 0.000 0.809 83 R CB -2.605 27.648 30.300 -0.078 0.000 1.249 83 R HN 0.900 nan 8.270 nan 0.000 0.497 84 T N -3.769 110.760 114.554 -0.042 0.000 3.054 84 T HA 0.430 4.779 4.350 -0.002 0.000 0.255 84 T C 0.798 175.498 174.700 0.001 0.000 1.035 84 T CA 0.381 62.473 62.100 -0.013 0.000 0.941 84 T CB 1.386 70.283 68.868 0.048 0.000 1.026 84 T HN 0.527 nan 8.240 nan 0.000 0.533 85 G N 0.936 109.711 108.800 -0.042 0.000 2.428 85 G HA2 0.521 4.480 3.960 -0.002 0.000 0.304 85 G HA3 0.521 4.480 3.960 -0.002 0.000 0.304 85 G C -1.803 173.091 174.900 -0.010 0.000 1.303 85 G CA -1.032 44.083 45.100 0.024 0.000 0.825 85 G HN 0.154 nan 8.290 nan 0.000 0.484 86 M N 0.045 119.695 119.600 0.083 0.000 2.598 86 M HA 0.506 4.985 4.480 -0.002 0.000 0.317 86 M C -1.233 175.132 176.300 0.108 0.000 1.179 86 M CA -0.939 54.409 55.300 0.079 0.000 0.936 86 M CB 1.749 34.408 32.600 0.099 0.000 1.713 86 M HN 0.666 nan 8.290 nan 0.000 0.460 87 Y N 2.234 122.537 120.300 0.005 0.000 2.377 87 Y HA 0.760 5.308 4.550 -0.002 0.000 0.339 87 Y C -1.280 174.632 175.900 0.019 0.000 1.011 87 Y CA -0.935 57.172 58.100 0.012 0.000 1.093 87 Y CB 1.722 40.186 38.460 0.006 0.000 1.201 87 Y HN 0.771 nan 8.280 nan 0.000 0.455 88 M N 6.022 125.174 119.600 -0.747 0.000 2.271 88 M HA 0.768 5.247 4.480 -0.002 0.000 0.285 88 M C -1.966 174.010 176.300 -0.541 0.000 1.059 88 M CA -0.592 54.409 55.300 -0.497 0.000 0.940 88 M CB 1.615 34.105 32.600 -0.183 0.000 1.636 88 M HN 0.869 nan 8.290 nan 0.000 0.460 89 A N 4.234 126.826 122.820 -0.381 0.000 2.312 89 A HA 0.824 5.143 4.320 -0.002 0.000 0.326 89 A C -1.207 176.359 177.584 -0.031 0.000 1.172 89 A CA -0.562 51.362 52.037 -0.189 0.000 0.821 89 A CB 1.177 20.142 19.000 -0.059 0.000 1.166 89 A HN 0.663 nan 8.150 nan 0.000 0.493 90 V N 3.067 123.002 119.914 0.035 0.000 2.789 90 V HA 0.351 4.470 4.120 -0.002 0.000 0.311 90 V C -0.367 175.761 176.094 0.058 0.000 1.073 90 V CA -0.344 62.005 62.300 0.080 0.000 0.921 90 V CB 1.885 33.823 31.823 0.192 0.000 1.009 90 V HN 0.780 nan 8.190 nan 0.000 0.426 91 I N 3.952 124.548 120.570 0.043 0.000 2.337 91 I HA 0.699 4.868 4.170 -0.002 0.000 0.291 91 I C 0.809 176.952 176.117 0.043 0.000 1.046 91 I CA 0.607 61.927 61.300 0.032 0.000 1.324 91 I CB 0.847 38.861 38.000 0.023 0.000 1.409 91 I HN 0.906 nan 8.210 nan 0.000 0.494 92 G N 4.969 113.795 108.800 0.043 0.000 2.345 92 G HA2 0.060 4.019 3.960 -0.002 0.000 0.310 92 G HA3 0.060 4.019 3.960 -0.002 0.000 0.310 92 G C -1.092 173.842 174.900 0.057 0.000 1.476 92 G CA -1.024 44.106 45.100 0.050 0.000 0.978 92 G HN 0.689 nan 8.290 nan 0.000 0.656 93 E N 0.054 120.286 120.200 0.054 0.000 2.408 93 E HA 0.429 4.778 4.350 -0.002 0.000 0.259 93 E C -2.303 174.353 176.600 0.093 0.000 1.110 93 E CA -1.319 55.114 56.400 0.056 0.000 0.929 93 E CB 0.323 30.051 29.700 0.047 0.000 0.971 93 E HN 0.179 nan 8.360 nan 0.000 0.438 94 P HA 0.003 nan 4.420 nan 0.000 0.265 94 P C -0.869 176.535 177.300 0.174 0.000 1.193 94 P CA 0.584 63.777 63.100 0.154 0.000 0.765 94 P CB 0.333 32.094 31.700 0.102 0.000 0.823 95 D N 2.219 122.772 120.400 0.255 0.000 2.823 95 D HA 0.040 4.679 4.640 -0.002 0.000 0.255 95 D C 0.593 176.952 176.300 0.098 0.000 1.257 95 D CA -0.174 53.906 54.000 0.133 0.000 0.803 95 D CB 0.082 40.928 40.800 0.076 0.000 1.384 95 D HN 0.181 nan 8.370 nan 0.000 0.541 96 E N 0.157 120.452 120.200 0.158 0.000 2.118 96 E HA -0.262 4.086 4.350 -0.002 0.000 0.195 96 E C 1.354 177.968 176.600 0.024 0.000 0.992 96 E CA 1.034 57.504 56.400 0.117 0.000 0.804 96 E CB 0.346 30.144 29.700 0.164 0.000 0.741 96 E HN 0.285 nan 8.360 nan 0.000 0.458 97 Q N 0.471 120.289 119.800 0.030 0.000 2.050 97 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 97 Q C 2.119 178.114 176.000 -0.009 0.000 0.980 97 Q CA 2.069 57.880 55.803 0.014 0.000 0.840 97 Q CB -0.765 27.983 28.738 0.017 0.000 0.898 97 Q HN 0.257 nan 8.270 nan 0.000 0.424 98 G N -0.412 108.378 108.800 -0.016 0.000 2.418 98 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.217 98 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.217 98 G C 1.451 176.310 174.900 -0.068 0.000 1.158 98 G CA 1.036 46.119 45.100 -0.029 0.000 0.771 98 G HN 0.310 nan 8.290 nan 0.000 0.545 99 V N 0.943 120.765 119.914 -0.154 0.000 2.407 99 V HA -0.195 3.923 4.120 -0.002 0.000 0.248 99 V C 2.663 178.692 176.094 -0.108 0.000 1.055 99 V CA 2.122 64.264 62.300 -0.263 0.000 1.049 99 V CB -0.351 31.044 31.823 -0.714 0.000 0.662 99 V HN 0.520 nan 8.190 nan 0.000 0.455 100 M N -0.488 119.085 119.600 -0.045 0.000 2.117 100 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 100 M C 2.257 178.586 176.300 0.048 0.000 1.065 100 M CA 1.791 57.127 55.300 0.058 0.000 1.114 100 M CB -0.189 32.444 32.600 0.054 0.000 1.361 100 M HN 0.079 nan 8.290 nan 0.000 0.408 101 K N 0.668 121.067 120.400 -0.002 0.000 2.097 101 K HA -0.033 4.286 4.320 -0.002 0.000 0.206 101 K C 2.067 178.637 176.600 -0.051 0.000 1.049 101 K CA 1.567 57.835 56.287 -0.033 0.000 0.933 101 K CB -0.868 31.612 32.500 -0.033 0.000 0.717 101 K HN 0.512 nan 8.250 nan 0.000 0.442 102 A N 0.900 123.716 122.820 -0.007 0.000 1.898 102 A HA -0.156 4.162 4.320 -0.002 0.000 0.216 102 A C 2.086 179.714 177.584 0.074 0.000 1.181 102 A CA 1.133 53.187 52.037 0.028 0.000 0.620 102 A CB -0.676 18.369 19.000 0.075 0.000 0.819 102 A HN 0.259 nan 8.150 nan 0.000 0.442 103 F N 1.045 120.945 119.950 -0.083 0.000 2.134 103 F HA -0.154 4.375 4.527 0.002 0.000 0.299 103 F C 2.164 177.900 175.800 -0.106 0.000 1.097 103 F CA 1.920 59.877 58.000 -0.072 0.000 1.264 103 F CB -0.592 38.354 39.000 -0.091 0.000 1.001 103 F HN 0.493 nan 8.300 nan 0.000 0.479 104 E N -0.055 120.050 120.200 -0.158 0.000 2.077 104 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 104 E C 2.239 178.671 176.600 -0.281 0.000 0.989 104 E CA 1.141 57.366 56.400 -0.291 0.000 0.800 104 E CB -0.307 29.281 29.700 -0.186 0.000 0.746 104 E HN 0.418 nan 8.360 nan 0.000 0.452 105 A N 1.114 123.754 122.820 -0.300 0.000 1.898 105 A HA -0.012 4.307 4.320 -0.002 0.000 0.216 105 A C 2.389 179.758 177.584 -0.359 0.000 1.181 105 A CA 1.579 53.332 52.037 -0.473 0.000 0.620 105 A CB -0.682 17.735 19.000 -0.971 0.000 0.819 105 A HN 0.410 nan 8.150 nan 0.000 0.442 106 A N -0.361 122.373 122.820 -0.143 0.000 1.972 106 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 106 A C 2.106 179.672 177.584 -0.030 0.000 1.169 106 A CA 1.379 53.482 52.037 0.109 0.000 0.635 106 A CB -0.521 18.674 19.000 0.324 0.000 0.810 106 A HN 0.469 nan 8.150 nan 0.000 0.446 107 L N -0.993 120.132 121.223 -0.162 0.000 2.156 107 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 107 L C 2.474 179.247 176.870 -0.163 0.000 1.095 107 L CA 1.265 55.983 54.840 -0.203 0.000 0.770 107 L CB -0.308 41.477 42.059 -0.456 0.000 0.914 107 L HN 0.345 nan 8.230 nan 0.000 0.439 108 K N -0.176 120.110 120.400 -0.190 0.000 2.057 108 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 108 K C 1.649 178.150 176.600 -0.165 0.000 1.050 108 K CA 1.247 57.440 56.287 -0.156 0.000 0.935 108 K CB -0.114 32.292 32.500 -0.157 0.000 0.715 108 K HN 0.210 nan 8.250 nan 0.000 0.439 109 D N 0.351 120.591 120.400 -0.267 0.000 2.123 109 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 109 D C 1.854 177.934 176.300 -0.366 0.000 0.992 109 D CA 1.372 55.066 54.000 -0.510 0.000 0.833 109 D CB -0.358 39.740 40.800 -1.169 0.000 0.954 109 D HN 0.141 nan 8.370 nan 0.000 0.455 110 T N 0.671 115.129 114.554 -0.160 0.000 2.737 110 T HA -0.081 4.267 4.350 -0.002 0.000 0.265 110 T C 2.040 176.816 174.700 0.127 0.000 1.038 110 T CA 1.466 63.649 62.100 0.137 0.000 1.144 110 T CB -0.300 68.686 68.868 0.197 0.000 0.866 110 T HN 0.193 nan 8.240 nan 0.000 0.434 111 A N 1.210 124.056 122.820 0.043 0.000 1.933 111 A HA 0.116 4.435 4.320 -0.002 0.000 0.218 111 A C 2.384 179.995 177.584 0.045 0.000 1.175 111 A CA 1.677 53.738 52.037 0.040 0.000 0.628 111 A CB -0.994 18.001 19.000 -0.010 0.000 0.814 111 A HN 0.524 nan 8.150 nan 0.000 0.444 112 G N -2.236 106.578 108.800 0.023 0.000 3.141 112 G HA2 0.169 4.128 3.960 -0.002 0.000 0.218 112 G HA3 0.169 4.128 3.960 -0.002 0.000 0.218 112 G C 0.309 175.243 174.900 0.057 0.000 1.170 112 G CA 0.082 45.192 45.100 0.018 0.000 0.769 112 G HN 0.672 nan 8.290 nan 0.000 0.546 113 H N 1.576 120.677 119.070 0.053 0.000 3.232 113 H HA 0.197 4.753 4.556 -0.000 0.000 0.254 113 H C 0.804 176.178 175.328 0.077 0.000 1.213 113 H CA -0.054 56.062 56.048 0.113 0.000 1.503 113 H CB 0.644 30.535 29.762 0.216 0.000 1.563 113 H HN 0.245 nan 8.280 nan 0.000 0.490 114 D N 2.291 122.613 120.400 -0.128 0.000 2.363 114 D HA -0.005 4.633 4.640 -0.002 0.000 0.214 114 D C 0.078 176.312 176.300 -0.110 0.000 1.093 114 D CA -0.121 53.842 54.000 -0.062 0.000 0.837 114 D CB 0.331 41.107 40.800 -0.040 0.000 0.948 114 D HN 0.324 nan 8.370 nan 0.000 0.507 115 Q N 1.076 120.691 119.800 -0.307 0.000 2.169 115 Q HA 0.406 4.745 4.340 -0.002 0.000 0.234 115 Q C -2.187 173.817 176.000 0.007 0.000 0.980 115 Q CA -1.816 53.876 55.803 -0.186 0.000 0.941 115 Q CB 0.303 28.889 28.738 -0.253 0.000 1.199 115 Q HN 0.128 nan 8.270 nan 0.000 0.496 116 P HA 0.104 nan 4.420 nan 0.000 0.270 116 P C -0.215 177.204 177.300 0.198 0.000 1.223 116 P CA 0.078 63.233 63.100 0.092 0.000 0.785 116 P CB 0.495 32.215 31.700 0.033 0.000 0.923 117 I N 3.107 123.712 120.570 0.059 0.000 2.556 117 I HA 0.111 4.280 4.170 -0.002 0.000 0.284 117 I C -1.430 174.663 176.117 -0.040 0.000 1.114 117 I CA -1.793 59.476 61.300 -0.051 0.000 1.418 117 I CB 0.126 37.965 38.000 -0.267 0.000 1.394 117 I HN 0.249 nan 8.210 nan 0.000 0.552 118 P HA 0.116 nan 4.420 nan 0.000 0.274 118 P C 0.510 177.859 177.300 0.082 0.000 1.231 118 P CA 0.012 63.118 63.100 0.010 0.000 0.790 118 P CB 1.049 32.730 31.700 -0.032 0.000 0.951 119 G N 1.072 109.895 108.800 0.038 0.000 2.179 119 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.257 119 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.257 119 G C -0.066 174.933 174.900 0.166 0.000 1.010 119 G CA -0.051 45.092 45.100 0.072 0.000 0.736 119 G HN 0.505 nan 8.290 nan 0.000 0.513 120 V N 1.690 121.620 119.914 0.026 0.000 2.284 120 V HA 0.686 4.805 4.120 -0.002 0.000 0.260 120 V C 0.527 176.607 176.094 -0.023 0.000 1.084 120 V CA 0.423 62.701 62.300 -0.037 0.000 0.894 120 V CB 0.450 32.112 31.823 -0.268 0.000 1.119 120 V HN 1.311 nan 8.190 nan 0.000 0.484 121 S N 1.712 117.410 115.700 -0.002 0.000 2.615 121 S HA 0.354 4.823 4.470 -0.002 0.000 0.268 121 S C 0.412 174.890 174.600 -0.203 0.000 1.146 121 S CA -0.758 57.301 58.200 -0.235 0.000 0.818 121 S CB 1.494 64.598 63.200 -0.161 0.000 1.111 121 S HN 0.386 nan 8.310 nan 0.000 0.465 122 E N 0.189 120.113 120.200 -0.459 0.000 2.130 122 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 122 E C 1.526 178.133 176.600 0.011 0.000 0.998 122 E CA 1.809 58.129 56.400 -0.135 0.000 0.806 122 E CB -0.454 29.157 29.700 -0.148 0.000 0.738 122 E HN 0.595 nan 8.360 nan 0.000 0.459 123 L N -0.006 121.197 121.223 -0.035 0.000 2.109 123 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 123 L C 1.759 178.645 176.870 0.027 0.000 1.086 123 L CA 1.150 55.990 54.840 -0.001 0.000 0.760 123 L CB -0.143 41.902 42.059 -0.023 0.000 0.910 123 L HN 0.029 nan 8.230 nan 0.000 0.437 124 E N -1.853 118.370 120.200 0.039 0.000 2.489 124 E HA 0.089 4.438 4.350 -0.002 0.000 0.204 124 E C -0.006 176.669 176.600 0.125 0.000 1.006 124 E CA -0.189 56.245 56.400 0.058 0.000 0.936 124 E CB 0.812 30.533 29.700 0.035 0.000 1.002 124 E HN 0.270 nan 8.360 nan 0.000 0.488 125 C N -0.566 118.849 119.300 0.192 0.000 2.698 125 C HA 0.605 5.063 4.460 -0.002 0.000 0.309 125 C C 1.610 176.769 174.990 0.281 0.000 1.186 125 C CA -0.464 58.736 59.018 0.304 0.000 1.474 125 C CB 0.946 28.959 27.740 0.454 0.000 2.020 125 C HN 0.464 nan 8.230 nan 0.000 0.474 126 G N 2.589 111.527 108.800 0.231 0.000 2.744 126 G HA2 0.058 4.017 3.960 -0.002 0.000 0.211 126 G HA3 0.058 4.017 3.960 -0.002 0.000 0.211 126 G C 0.476 175.443 174.900 0.111 0.000 1.143 126 G CA 0.553 45.740 45.100 0.144 0.000 0.788 126 G HN 0.763 nan 8.290 nan 0.000 0.534 127 N N -0.827 117.975 118.700 0.171 0.000 2.679 127 N HA 0.052 4.791 4.740 -0.002 0.000 0.240 127 N C 0.732 176.337 175.510 0.157 0.000 1.537 127 N CA -0.827 52.255 53.050 0.053 0.000 0.793 127 N CB -0.233 38.219 38.487 -0.057 0.000 1.391 127 N HN 0.249 nan 8.380 nan 0.000 0.524 128 Y N 0.134 120.551 120.300 0.196 0.000 2.384 128 Y HA 0.034 4.582 4.550 -0.004 0.000 0.289 128 Y C 1.439 177.457 175.900 0.196 0.000 1.152 128 Y CA 1.041 59.270 58.100 0.215 0.000 1.258 128 Y CB -0.147 38.389 38.460 0.126 0.000 0.979 128 Y HN 0.075 nan 8.280 nan 0.000 0.549 129 R N 0.142 120.451 120.500 -0.317 0.000 2.236 129 R HA -0.037 4.302 4.340 -0.002 0.000 0.208 129 R C -0.046 176.231 176.300 -0.038 0.000 1.036 129 R CA 0.958 56.952 56.100 -0.178 0.000 1.001 129 R CB -0.150 29.960 30.300 -0.318 0.000 0.896 129 R HN 0.278 nan 8.270 nan 0.000 0.464 130 D N 0.988 121.366 120.400 -0.037 0.000 2.557 130 D HA 0.093 4.732 4.640 -0.002 0.000 0.236 130 D C -0.837 175.332 176.300 -0.219 0.000 1.154 130 D CA 0.019 53.983 54.000 -0.060 0.000 0.985 130 D CB -0.033 40.739 40.800 -0.047 0.000 1.010 130 D HN 0.088 nan 8.370 nan 0.000 0.516 131 H N 0.860 119.909 119.070 -0.035 0.000 2.928 131 H HA 0.397 4.951 4.556 -0.002 0.000 0.371 131 H C -1.173 174.126 175.328 -0.048 0.000 1.186 131 H CA -0.728 55.254 56.048 -0.109 0.000 1.134 131 H CB 2.232 31.870 29.762 -0.207 0.000 1.824 131 H HN 0.196 nan 8.280 nan 0.000 0.554 132 D N 2.548 123.008 120.400 0.099 0.000 2.445 132 D HA 0.008 4.647 4.640 -0.002 0.000 0.236 132 D C 0.479 176.826 176.300 0.078 0.000 1.315 132 D CA -0.423 53.621 54.000 0.074 0.000 0.924 132 D CB 0.924 41.759 40.800 0.059 0.000 1.447 132 D HN 0.268 nan 8.370 nan 0.000 0.532 133 L N 3.837 125.102 121.223 0.070 0.000 2.017 133 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 133 L C 2.149 179.070 176.870 0.085 0.000 1.073 133 L CA 2.680 57.567 54.840 0.077 0.000 0.745 133 L CB -0.611 41.497 42.059 0.082 0.000 0.894 133 L HN 0.402 nan 8.230 nan 0.000 0.432 134 A N -0.360 122.500 122.820 0.067 0.000 1.873 134 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 134 A C 2.453 180.068 177.584 0.051 0.000 1.193 134 A CA 2.328 54.397 52.037 0.054 0.000 0.629 134 A CB -1.349 17.672 19.000 0.036 0.000 0.826 134 A HN 0.610 nan 8.150 nan 0.000 0.447 135 A N -0.507 122.348 122.820 0.059 0.000 1.930 135 A HA 0.214 4.533 4.320 -0.002 0.000 0.217 135 A C 2.480 180.159 177.584 0.158 0.000 1.175 135 A CA 1.973 54.048 52.037 0.064 0.000 0.627 135 A CB -0.928 18.129 19.000 0.095 0.000 0.815 135 A HN 1.061 nan 8.150 nan 0.000 0.443 136 A N 0.133 123.053 122.820 0.166 0.000 1.877 136 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 136 A C 2.244 179.949 177.584 0.201 0.000 1.186 136 A CA 1.527 53.682 52.037 0.197 0.000 0.620 136 A CB -0.479 18.601 19.000 0.134 0.000 0.822 136 A HN 0.551 nan 8.150 nan 0.000 0.443 137 R N -1.215 119.370 120.500 0.143 0.000 2.081 137 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 137 R C 2.465 178.821 176.300 0.093 0.000 1.131 137 R CA 1.599 57.772 56.100 0.122 0.000 0.960 137 R CB -0.292 30.068 30.300 0.099 0.000 0.856 137 R HN 0.572 nan 8.270 nan 0.000 0.436 138 Q N -0.008 119.823 119.800 0.051 0.000 2.119 138 Q HA -0.144 4.195 4.340 -0.002 0.000 0.201 138 Q C 1.804 177.805 176.000 0.002 0.000 0.972 138 Q CA 1.574 57.370 55.803 -0.011 0.000 0.847 138 Q CB -0.154 28.534 28.738 -0.083 0.000 0.903 138 Q HN 0.438 nan 8.270 nan 0.000 0.433 139 H N -0.793 118.348 119.070 0.118 0.000 2.387 139 H HA -0.023 4.534 4.556 0.000 0.000 0.299 139 H C 1.686 177.144 175.328 0.218 0.000 1.090 139 H CA 1.451 57.617 56.048 0.198 0.000 1.332 139 H CB -0.184 29.720 29.762 0.237 0.000 1.386 139 H HN 0.417 nan 8.280 nan 0.000 0.516 140 A N 0.942 123.940 122.820 0.296 0.000 1.877 140 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 140 A C 2.540 180.119 177.584 -0.009 0.000 1.186 140 A CA 1.573 53.676 52.037 0.110 0.000 0.620 140 A CB -0.440 18.617 19.000 0.096 0.000 0.822 140 A HN 0.255 nan 8.150 nan 0.000 0.443 141 R N -0.206 120.304 120.500 0.017 0.000 2.091 141 R HA -0.141 4.197 4.340 -0.002 0.000 0.238 141 R C 1.642 177.927 176.300 -0.025 0.000 1.136 141 R CA 1.817 57.906 56.100 -0.019 0.000 0.959 141 R CB -0.302 29.993 30.300 -0.008 0.000 0.856 141 R HN 0.505 nan 8.270 nan 0.000 0.437 142 D N -0.573 119.831 120.400 0.006 0.000 2.123 142 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 142 D C 1.837 178.129 176.300 -0.014 0.000 0.992 142 D CA 1.151 55.158 54.000 0.012 0.000 0.833 142 D CB -0.176 40.660 40.800 0.058 0.000 0.954 142 D HN 0.069 nan 8.370 nan 0.000 0.455 143 V N 0.929 120.810 119.914 -0.056 0.000 2.358 143 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 143 V C 2.613 178.609 176.094 -0.164 0.000 1.047 143 V CA 1.055 63.259 62.300 -0.160 0.000 1.035 143 V CB -0.398 31.185 31.823 -0.401 0.000 0.658 143 V HN 0.190 nan 8.190 nan 0.000 0.452 144 L N -0.333 120.789 121.223 -0.168 0.000 2.083 144 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 144 L C 2.363 179.180 176.870 -0.089 0.000 1.083 144 L CA 1.454 56.207 54.840 -0.145 0.000 0.752 144 L CB -0.750 41.225 42.059 -0.140 0.000 0.899 144 L HN 0.338 nan 8.230 nan 0.000 0.433 145 D N -0.161 120.201 120.400 -0.064 0.000 2.097 145 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 145 D C 2.307 178.589 176.300 -0.031 0.000 0.989 145 D CA 1.219 55.195 54.000 -0.040 0.000 0.827 145 D CB -0.105 40.679 40.800 -0.026 0.000 0.966 145 D HN 0.410 nan 8.370 nan 0.000 0.456 146 Q N -0.268 119.514 119.800 -0.029 0.000 2.083 146 Q HA 0.160 4.499 4.340 -0.002 0.000 0.198 146 Q C 0.641 176.631 176.000 -0.017 0.000 0.969 146 Q CA 0.942 56.737 55.803 -0.013 0.000 0.838 146 Q CB 0.240 28.977 28.738 -0.000 0.000 0.900 146 Q HN 0.276 nan 8.270 nan 0.000 0.436 147 G N 0.451 109.227 108.800 -0.039 0.000 3.338 147 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 147 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 147 G C -0.864 174.025 174.900 -0.018 0.000 1.053 147 G CA -0.829 44.249 45.100 -0.036 0.000 0.852 147 G HN 0.090 nan 8.290 nan 0.000 0.545 148 L N 2.647 123.851 121.223 -0.032 0.000 2.466 148 L HA 0.791 5.130 4.340 -0.002 0.000 0.257 148 L C 0.801 177.701 176.870 0.051 0.000 1.189 148 L CA -0.345 54.507 54.840 0.019 0.000 0.813 148 L CB 1.051 43.114 42.059 0.007 0.000 1.118 148 L HN 0.877 nan 8.230 nan 0.000 0.471 149 K N 0.407 120.868 120.400 0.102 0.000 2.579 149 K HA 0.379 4.698 4.320 -0.002 0.000 0.284 149 K C -1.645 175.026 176.600 0.118 0.000 0.990 149 K CA -0.693 55.644 56.287 0.084 0.000 0.880 149 K CB 1.275 33.814 32.500 0.065 0.000 1.488 149 K HN 0.221 nan 8.250 nan 0.000 0.425 150 V N 2.236 122.195 119.914 0.076 0.000 2.432 150 V HA 0.145 4.264 4.120 -0.002 0.000 0.271 150 V C 0.064 176.169 176.094 0.018 0.000 1.046 150 V CA -0.194 62.151 62.300 0.075 0.000 0.945 150 V CB 0.776 32.632 31.823 0.056 0.000 0.992 150 V HN 0.774 nan 8.190 nan 0.000 0.471 151 Q N 4.716 124.494 119.800 -0.037 0.000 2.274 151 Q HA 0.300 4.639 4.340 -0.002 0.000 0.256 151 Q C 0.118 176.003 176.000 -0.191 0.000 0.927 151 Q CA -0.302 55.359 55.803 -0.236 0.000 0.939 151 Q CB 1.019 29.269 28.738 -0.812 0.000 1.201 151 Q HN 0.857 nan 8.270 nan 0.000 0.426 152 E N 1.783 121.890 120.200 -0.155 0.000 2.349 152 E HA 0.273 4.622 4.350 -0.002 0.000 0.265 152 E C -0.821 175.686 176.600 -0.154 0.000 1.064 152 E CA -0.630 55.697 56.400 -0.123 0.000 0.886 152 E CB 0.732 30.374 29.700 -0.096 0.000 1.036 152 E HN 0.455 nan 8.360 nan 0.000 0.413 153 T N 3.603 118.075 114.554 -0.136 0.000 2.729 153 T HA 0.212 4.561 4.350 -0.002 0.000 0.296 153 T C 0.013 174.639 174.700 -0.124 0.000 0.928 153 T CA -0.494 61.530 62.100 -0.126 0.000 1.045 153 T CB 0.047 68.846 68.868 -0.115 0.000 0.902 153 T HN 0.334 nan 8.240 nan 0.000 0.500 154 I N 5.423 125.934 120.570 -0.099 0.000 2.297 154 I HA 0.220 4.389 4.170 -0.002 0.000 0.291 154 I C 0.172 176.262 176.117 -0.046 0.000 1.033 154 I CA -0.778 60.480 61.300 -0.071 0.000 1.253 154 I CB 0.502 38.468 38.000 -0.056 0.000 1.396 154 I HN 0.314 nan 8.210 nan 0.000 0.476 155 L N 6.459 127.656 121.223 -0.044 0.000 2.453 155 L HA 0.338 4.677 4.340 -0.002 0.000 0.261 155 L C 0.416 177.289 176.870 0.005 0.000 1.179 155 L CA -0.494 54.338 54.840 -0.014 0.000 0.813 155 L CB 0.600 42.645 42.059 -0.024 0.000 1.110 155 L HN 0.356 nan 8.230 nan 0.000 0.466 156 L N 1.285 122.524 121.223 0.026 0.000 2.367 156 L HA 0.062 4.401 4.340 -0.002 0.000 0.275 156 L C 1.595 178.476 176.870 0.019 0.000 1.129 156 L CA -0.142 54.716 54.840 0.031 0.000 0.839 156 L CB 1.083 43.171 42.059 0.047 0.000 1.133 156 L HN 0.643 nan 8.230 nan 0.000 0.453 157 E N 2.376 122.584 120.200 0.013 0.000 2.153 157 E HA -0.060 4.288 4.350 -0.002 0.000 0.194 157 E C 0.630 177.237 176.600 0.011 0.000 0.988 157 E CA 0.218 56.623 56.400 0.008 0.000 0.811 157 E CB -0.202 29.501 29.700 0.005 0.000 0.746 157 E HN 0.597 nan 8.360 nan 0.000 0.466 158 R N 0.000 120.509 120.500 0.015 0.000 2.786 158 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 158 R CA 0.000 56.109 56.100 0.014 0.000 0.921 158 R CB 0.000 30.310 30.300 0.016 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535